[5-(trifluoromethyl)pyrimidin-2-yl]methanol

• ChemBase ID: 803642
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: C(O)c1ncc(cn1)C(F)(F)F
• Canonical SMILES: OCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)4-1-10-5(3-12)11-2-4/h1-2,12H,3H2
• InChIKey: IVULZHBDMNDXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrimidin-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)pyrimidin-2-yl]methanol
• Synonyms: (5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)METHANOL

Database IDs

• CAS Number: 944905-41-3

CALCULATED PROPERTIES

• Acid pKa: 13.521856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.630596
• LogD (pH = 7.4): 0.63059723
• Log P: 0.6305976
• Molar Refractivity: 35.0226 cm^3
• Polarizability: 12.485017 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%